物理学报2011，Vol.60Issue(9)：733-739,7.
超长（n,n）型碳纳米管的密度泛函理论研究
Theoretical study on the ultra long armchair （n,n） single walled carbon nanotubes with first principle density functional theory
摘要
Abstract
The armchair （n,n） single walled carbon nanotubes with n=2—20 are studied by using the first principle density functional theory at the B3LYP/3-21G（d） level of theory combined with the periodic boundary conditions in simulating the ultra long tube model. The structure parameter, the energy, the band structure, and the energy gaps are obtained. The results show that the tube diameter and the energy of formation are closely related to n. The fitted analytical equations are developed with a correlation coefficient larger than 0.999. The energy gaps of （2,2） and （3,3） carbon nanotubes are 1.836 eV and 0.228 eV and the tubes have indirect energy gaps. For n=4 to 20, the energy gaps are quite small （between 0.027 eV and 0.079 eV）, showing metal conductivity as well as direct energy gaps.关键词
扶手椅型碳纳米管/周期边界条件（PBC）/超长模型/能带Key words
armchair carbon nanotubes/periodic boundary condition（PBC）/ultra long/band structure分类
化学化工引用本文复制引用
王艳丽,苏克和,王欣,刘艳..超长（n,n）型碳纳米管的密度泛函理论研究[J].物理学报,2011,60(9):733-739,7.基金项目
国家自然科学基金（批准号：50572089）资助的课题 （）
